The Journal of Chemical Physics, 2004, V 121, N 21, December 1 .

COMMUNICATIONS


 The chemical activity of metal compound
 nanoparticles: Importance of electronic 
 and steric effects in M8C12 (M = Ti, V, Mo) metcars
Ping Liu, Jose A. Rodriguez, and 
James T. Muckerman
pp. 10321-10324

 Solid state protein monolayers: 
 Morphological, conformational, 
 and functional properties
P. P. Pompa, A. Biasco, V. Frascerra,
F. Calabi, R. Cingolani, R. Rinaldi,
M. Ph. Verbeet, E. de Waal, 
and G. W. Canters
pp. 10325-10328

ARTICLES

Theoretical Methods and Algorithms 
 
 Interpolating moving least-squares 
 methods for fitting potential energy 
 surfaces: Analysis of an application
 to a six-dimensional system
Gia G. Maisuradze, Akio Kawano,
Donald L. Thompson, Albert F. Wagner, 
and Michael Minkoff
pp. 10329-10338

 Functional dependence of core-excitation energies
Osamu Takahashi and Lars G. M. Pettersson
pp. 10339-10345

 High- averaging schemes with error 
 bounds for thermodynamical 
 properties calculations by molecular 
 dynamics simulations
Eric Cances, Francois Castella, 
Philippe Chartier, Erwan Faou, 
Claude Le Bris, Frederic Legoll, 
and Gabriel Turinici
pp. 10346-10355

 Binomial leap methods for 
 simulating stochastic chemical kinetics
Tianhai Tian and Kevin Burrage
pp. 10356-10364

 The accuracy of diffusion quantum 
 Monte Carlo simulations in the 
 determination of molecular 
 equilibrium structures
Shih-I Lu
pp. 10365-10369

 Combinatorial invariants and 
 covariants as tools for conical
 intersections
Itai Ryb and Roi Baer
pp. 10370-10375

 Theoretical study of the electronic 
 properties of narrow single-walled 
 carbon nanotubes: Beyond the 
 local density approximation
Veronica Barone and Gustavo E. Scuseria
pp. 10376-10379

 Atom distributions in binary atom
 clusters: A perturbational approach
 and its validation in a case study
Florian Weigend, Claudia Schrodt,
and Reinhart Ahlrichs
pp. 10380-10384

 A new localization scheme 
  for the elongation method
Feng Long Gu, Yuriko Aoki, 
Jacek Korchowiec, Akira Imamura, 
and Bernard Kirtman
pp. 10385-10391

 Equilibrium free energy estimates
 based on nonequilibrium work 
 relations and extended dynamics
Erdinc Atlgan and Sean X. Sun
pp. 10392-10400

 Pulse-pair control of resonance
 leaking in molecular multiphoton transitions
Boon-Leong Lan, Imrich Vrabel, 
and Werner Jakubetz
pp. 10401-10410

Gas Phase Dynamics and Structure: 
Spectroscopy, Molecular Interactions, 
Scattering, and Photochemistry 
 
 Dipole-quadrupole and dipole-octopole
 polarizability of OsO4 from depolarized 
 collision-induced light scattering 
 experiments, ab initio and density 
 functional theory calculations
Uwe Hohm and G. Maroulis
pp. 10411-10418

 Accurate intermolecular ground state 
 potential of the Ar-N2 van der Waals complex
Cristian R. Munteanu, Javier Lopez Cacheiro,
and Berta Fernandez
pp. 10419-10425

 Product spin–orbit state resolved dynamics 
 of the H + H2O and H + D2O abstraction reactions
M. Brouard, I. Burak, S. Marinakis,
L. Rubio Lago, P. Tampkins, and C. Vallance
pp. 10426-10436

 Quantum yields for product formation in 
 the 120–133 nm photodissociation of O2
H. M. Lambert, A. A. Dixit, E. W. Davis, 
and P. L. Houston
pp. 10437-10446

 Theoretical study of the electronic
 structure of CnS (n = 1–6) thiocumulenes
Ignacio Perez-Juste, Ana M. Grana,
Luis Carballeira, and Ricardo A. Mosquera
pp. 10447-10455

 Formation and properties of 
 halogenated aluminum clusters
D. E. Bergeron, A. W. Castleman, 
Jr., T. Morisato, and S. N. Khanna
pp. 10456-10466

 The nature of the complex formed 
 between pyridine and hydrogen 
 bromide in the gas phase: An 
 experimental approach using 
 rotational spectroscopy
G. C. Cole and A. C. Legon
pp. 10467-10473

 Reactions of silicon atoms and small
 clusters with CO: Experimental and 
 theoretical characterization of SinCO
 (n = 1–5), Si2(CO)2, c-Si2(µ-O)(µ-CSi), 
 and c-Si2(µ-O)(µ-CCO) in solid argon
Mingfei Zhou, Ling Jiang, and Qiang Xu
pp. 10474-10482

 Dissociative recombination study of 
 Na+(D2O) in a storage ring
Vitali Zhaunerchyk, Anneli Ehlerding,
Wolf D. Geppert, Fredrik Hellberg, 
Richard D. Thomas, Mats Larsson, 
Albert A. Viggiano, Susan T. Arnold,
Fabian Osterdahl, and Peter Hlavenka
pp. 10483-10488

 The static polarizability and first
 hyperpolarizability of the water
 trimer anion: Ab initio study
Wei Chen, Zhi-Ru Li, Di Wu, 
Feng-Long Gu, Xi-Yun Hao, 
Bing-Qiang Wang, Ru-Jiao Li, 
and Chia-Chung Sun
pp. 10489-10494

 Electron affinities with diffusion
 quantum Monte Carlo for C2 
 and BO molecules
Shih-I Lu
pp. 10495-10497

 Growth dynamics and intracluster 
 reactions in Ni+(CO2)n complexes
 via infrared spectroscopy
N. R. Walker, R. S. Walters, 
G. A. Grieves, and M. A. Duncan
pp. 10498-10507

 The double photoionization of HCl:
 An ion–electron coincidence study
M. Alagia, F. Biondini, B. G. Brunetti, 
P. Candori, S. Falcinelli, M. Moix Teixidor,
F. Pirani, R. Richter, S. Stranges, 
and F. Vecchiocattivi
pp. 10508-10512

 Doubly excited 2 1g state of Na2
Thou-Jen Whang, Hui-Wen Wu, 
Ray-Yuan Chang, and Chin-Chun Tsai
pp. 10513-10518

 Bonding and (hyper)polarizability
 in the sodium dimer
George Maroulis
pp. 10519-10524

 Norbornane: An investigation into its
 valence electronic structure using 
 electron momentum spectroscopy, 
 and density functional and Green's 
 function theories
S. Knippenberg, K. L. Nixon, M. J. Brunger, 
T. Maddern, L. Campbell, N. Trout,
F. Wang, W. R. Newell, M. S. Deleuze, 
J.-P. Francois, and D. A. Winkler
pp. 10525-10541

 A multichannel electron energy loss 
 spectrometer for low-temperature 
 condensed films
Donald E. David, Duka B. Popovi, 
Dean Antic, and Josef Michl
pp. 10542-10550

 Joint experimental and theoretical 
 study of vibrationally inelastic electron 
 scattering on propane
Duka B. Popovi, Donald E. David, 
Josef Michl, Roman urik, and Petrarsky
pp. 10551-10555

Condensed Phase Dynamics, Structure, 
and Thermodynamics: Spectroscopy, Reactions, and Relaxation 
 
 Probing electronic coupling in excitonically
 coupled heterodimer complexes by 
 two-color three-pulse photon echoes
Toma Manal and Graham R. Fleming
pp. 10556-10565

 Dynamical and structural properties 
 of benzene in supercritical water
Carlos Nieto-Draghi, Josep Bonet Avalos, 
Oliver Contreras, Philippe Ungerer,
and Jacqueline Ridard
pp. 10566-10576

 Stochastic Liouville equation simulation
 of multidimensional vibrational line 
 shapes of trialanine
Thomas la Cour Jansen, Wei Zhuang,
and Shaul Mukamel
pp. 10577-10598

 Orientational dynamics of 
 hydrogen-bonded phenol
Y. L. A. Rezus, D. Madsen, 
and H. J. Bakker
pp. 10599-10604

 First- mean spherical approximation
 for inhomogeneous fluids
Yiping Tang
pp. 10605-10610

 Surface hopping simulation of the
 vibrational relaxation of I2 in liquid
 xenon using the collective probabilities algorithm
Adolfo Bastida, Carlos Cruz, 
Jose Zuniga, Alberto Requena,
and Beatriz Miguel
pp. 10611-10622

 Hydrogen storage in LiAlH4: Predictions
 of the crystal structures and reaction 
 mechanisms of intermediate phases
 from quantum mechanics
Jeung Ku Kang, Jai Young Lee, 
Richard P. Muller, and William A. Goddard III 
pp. 10623-10633

Surfaces, Interfaces, and Materials 

 Evaluation of small-angle x-ray scattering 
 data of a Raney-type Ni catalyst with 
 computer simulation
Gergely Toth, Krisztina Kormendi, 
Attila Vrabecz, and Attila Bota
pp. 10634-10640

 Nanospheres in phase-separating
 multicomponent fluids: A three-dimensional
 dissipative particle dynamics simulation
Mohamed Laradji and Michael J. A. Hore
pp. 10641-10647

 Molecular exchange dynamics in partially
 filled microscale and nanoscale pores
 of silica glasses studied by field-cycling
 nuclear magnetic resonance relaxometry
C. Mattea, R. Kimmich, I. Ardelean, 
S. Wonorahardjo, and G. Farrher
pp. 10648-10656

 Surface-enhanced Raman scattering
 from ed Ag nanocluster arrays
Jason P. Schmidt, Sarah E. Cross, 
and Steven K. Buratto
pp. 10657-10659

 HREELS, STM, and STS study of 
 CH3-terminated Si(111)-(1?1) surface
Taro Yamada, Maki Kawai, Andrzej Wawro,
Shozo Suto, and Atsuo Kasuya
pp. 10660-10667

 Calculating the hopping times of 
 confined fluids: Two hard disks in a box
R. K. Bowles, K. K. Mon, and J. K. Percus
pp. 10668-10673

 Calculation of pressure using the
 virtual-volume-variation method and 
 the virial method from chain conformations
 obtained by Monte Carlo simulations 
 on the second nearest neighbor 
 diamond lattice
Sagar S. Rane, Wayne L. Mattice, 
and Phillip Choi
pp. 10674-10679

 Nanotubular boron-carbon heterojunctions
Jens Kunstmann and Alexander Quandt
pp. 10680-10686

 Optical spectra and localization of 
 excitons in inhomogeneous helical 
 cylindrical aggregates
Ctlin Didraga and Jasper Knoester
pp. 10687-10698

Polymers, Biopolymers, and Complex Systems 
 
 Long-time dynamics of Rouse–Zimm
 polymers in dilute solutions with 
 hydrodynamic memory
V. Lisy, J. Tothova, and A. V. Zatovsky
pp. 10699-10706

 Excitation energies of -conjugated 
 oligomers within time-dependent 
 current-density-functional theory
M. van Faassen and P. L. de Boeij
pp. 10707-10714

 Thermodynamic properties of 
 Lennard-Jones chain molecules: 
 Renormalization-group corrections
 to a modified statistical associating
 fluid theory
Felix Llovell, Josep C. Pamies, 
and Lourdes F. Vega
pp. 10715-10724

 Designing generalized statistical 
 ensembles for numerical simulations
 of biopolymers
Giovanni La Penna, Silvia Morante, 
Angelo Perico, and Gian Carlo Rossi
pp. 10725-10741

 Phase evolution of lamellar cationic 
 lipid-DNA complex: Steric effect of an electrolyte
O. Gonzalez-Amezcua and 
M. Hernandez-Contreras
pp. 10742-10747

 Replica exchange molecular dynamics
 simulations of amyloid peptide aggregation
M. Cecchini, F. Rao, M. Seeber, and A. Caflisch
pp. 10748-10756

 Conformation of a polymer chain in
solution: An exact density expansion
approach
Mark P. Taylor
pp. 10757-10765

 Numerical simulation of polymer 
 nanocomposites using self-consistent
 mean-field model
K. Kim, L. A. Utracki, and M. R. Kamal
pp. 10766-10777

 Viscosity of confined inhomogeneous
 nonequilibrium fluids
Junfang Zhang, B. D. Todd, 
and Karl P. Travis
pp. 10778-10786

 Experimental evidence of 
 distance-dependent diffusion coefficients
 of a globular protein observed in polymer
 aqueous solution forming a network
 structure on nanometer scale
Akiko Masuda, Kiminori Ushida, 
Goro Nishimura, Masataka Kinjo, 
Mamoru Tamura, Hiroyuki Koshino, 
Koichi Yamashita, and Thomas Kluge
pp. 10787-10793

 Self-diffusion in solutions of a 20 base
 pair oligonucleotide: Effects of 
 concentration and ionic strength
A. Wilk, J. Gapinski, A. Patkowski, 
and R. Pecora
pp. 10794-10802

 Triplet build in and decay of isolated
 polyspirobifluorene chains in dilute solution
Simon King, Carsten Rothe, 
and Andy Monkman
pp. 10803-10808

 Concentration dependent size of reversibly
 assembling polymers in solution: 
 A mean-field lattice theory
Peter B. Lenz and Reinhard Hentschke
pp. 10809-10813

 Monte Carlo simulation of structure 
 and nanoscale interactions in polymer 
 nanocomposites
Qiang Zhang and Lynden A. Archer
pp. 10814-10824